bug fix, virial, non-additive term KG

cp2k · Dec 5, 2018 · 4a87380 · 4a87380
1 parent 6068d41
commit 4a87380
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/kg_correction.F b/src/kg_correction.F
@@ -182,7 +182,7 @@ SUBROUTINE kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
       DEALLOCATE (vxc_rho)
       ekin_mol = -ekin_imol
       xcvirial(1:3, 1:3) = 0.0_dp
-      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)+virial%pv_xc(1:3, 1:3)
+      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)-virial%pv_xc(1:3, 1:3)
 
       ! loop over all subsets
       DO isub = 1, kg_env%nsubsets
@@ -330,7 +330,7 @@ SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
       DEALLOCATE (vxc_rho)
       ekin_mol = -ekin_imol
       xcvirial(1:3, 1:3) = 0.0_dp
-      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)+virial%pv_xc(1:3, 1:3)
+      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)-virial%pv_xc(1:3, 1:3)
 
       ! loop over all subsets
       DO isub = 1, kg_env%nsubsets
@@ -485,7 +485,7 @@ SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
       DEALLOCATE (vxc_rho)
       ekin_mol = -ekin_imol
       xcvirial(1:3, 1:3) = 0.0_dp
-      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)+virial%pv_xc(1:3, 1:3)
+      IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3)-virial%pv_xc(1:3, 1:3)
 !deb
 !     WRITE(6,*) " E KIN (full)       ",-ekin_mol
 !deb